TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.471 | Formula: C26H24FNO5
H donors: 0 H acceptors: 1 LogP: 5.43 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)c1cc(nc2c1c(OC)c(c(c2)OC)OC)c1ccc(cc1)F
InChi: 1S/C26H24FNO5/c1-29-21-11-8-16(12-22(21)30-2)18-13-19(15-6-9-17(27)10-7-15)28-20-14-23(31-3)25(32-4)26(33-5)24(18)20/h6-14H,1-5H3
InChiKey: JZIONLLBKMAUIJ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0781	0.3034	0.4478
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0183	0.0566	0.1864
Giardia lamblia	Transcriptional regulator, Sir2 family	0.0053	0.0027	0.5
Schistosoma mansoni	regulator of G protein signaling	0.005	0.0015	0.0022
Brugia malayi	DIX domain containing protein	0.005	0.0015	0.0015
Mycobacterium ulcerans	glutaminase	0.0557	0.211	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0183	0.0566	1
Schistosoma mansoni	dishevelled	0.005	0.0015	0.0022
Schistosoma mansoni	hypothetical protein	0.1687	0.6776	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0183	0.0566	0.1864
Loa Loa (eye worm)	hypothetical protein	0.2468	1	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0183	0.0566	1
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.005	0.0015	0.0022
Brugia malayi	hypothetical protein	0.005	0.0015	0.0015
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.0251	0.4149
Echinococcus multilocularis	segment polarity protein dishevelled	0.005	0.0015	0.0048
Trypanosoma brucei	PAB1-binding protein , putative	0.0107	0.0251	0.4149
Loa Loa (eye worm)	hypothetical protein	0.0781	0.3034	0.3034
Brugia malayi	regulator of G-protein signaling egl-10	0.005	0.0015	0.0015
Echinococcus multilocularis	isocitrate dehydrogenase	0.0183	0.0566	0.1864
Schistosoma mansoni	glutaminase	0.0557	0.211	0.3115
Plasmodium vivax	ataxin-2 like protein, putative	0.0107	0.0251	0.4149
Loa Loa (eye worm)	TAR-binding protein	0.067	0.2578	0.2578
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0781	0.3034	0.3034
Brugia malayi	RNA recognition motif domain containing protein	0.067	0.2578	0.2578
Echinococcus granulosus	tar DNA binding protein	0.067	0.2578	0.8497
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0183	0.0566	1
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.005	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0251	0.0251
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0183	0.0566	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.0251	0.4149
Schistosoma mansoni	hypothetical protein	0.0781	0.3034	0.4478
Brugia malayi	Latrophilin receptor protein 2	0.0781	0.3034	0.3034
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0781	0.3034	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.2468	1	1
Loa Loa (eye worm)	RNA binding protein	0.067	0.2578	0.2578
Loa Loa (eye worm)	hypothetical protein	0.005	0.0015	0.0015
Brugia malayi	hypothetical protein	0.0069	0.0094	0.0094
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0183	0.0566	0.1864
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0183	0.0566	1
Brugia malayi	glutaminase DH11.1	0.0557	0.211	0.211
Schistosoma mansoni	dishevelled	0.005	0.0015	0.0022
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.1009	0.3975	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0183	0.0566	0.1864
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0781	0.3034	1
Brugia malayi	hypothetical protein	0.005	0.0015	0.0015
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.005	0.0015	0.0015
Brugia malayi	RNA binding protein	0.067	0.2578	0.2578
Loa Loa (eye worm)	DIX domain-containing protein	0.005	0.0015	0.0015
Toxoplasma gondii	histone deacetylase SIR2	0.0053	0.0027	0.0233
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0781	0.3034	1
Schistosoma mansoni	hypothetical protein	0.0781	0.3034	0.4478
Schistosoma mansoni	z-protein (S1r protein)	0.005	0.0015	0.0022
Schistosoma mansoni	tar DNA-binding protein	0.067	0.2578	0.3804
Echinococcus granulosus	segment polarity protein dishevelled	0.005	0.0015	0.0048
Toxoplasma gondii	isocitrate dehydrogenase	0.0183	0.0566	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0183	0.0566	0.0566
Echinococcus multilocularis	GPCR, family 2	0.0781	0.3034	1
Echinococcus granulosus	segment polarity protein dishevelled	0.005	0.0015	0.0048
Echinococcus granulosus	Pleckstrin G protein interacting region	0.005	0.0015	0.0048
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.0251	0.4149
Loa Loa (eye worm)	hypothetical protein	0.1009	0.3975	0.3975
Brugia malayi	hypothetical protein	0.0107	0.0251	0.0251
Loa Loa (eye worm)	glutaminase 2	0.0557	0.211	0.211
Schistosoma mansoni	tar DNA-binding protein	0.067	0.2578	0.3804
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0048	0.0007	0.0025
Echinococcus multilocularis	regulator of G protein signaling 7	0.005	0.0015	0.0048
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0781	0.3034	1
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.005	0.0015	0.0048
Echinococcus multilocularis	tar DNA binding protein	0.067	0.2578	0.8497
Schistosoma mansoni	hypothetical protein	0.0048	0.0007	0.0011
Toxoplasma gondii	isocitrate dehydrogenase	0.0183	0.0566	1
Echinococcus granulosus	GPCR family 2	0.0781	0.3034	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.005	0.0015	0.0015
Schistosoma mansoni	tar DNA-binding protein	0.067	0.2578	0.3804
Brugia malayi	N-terminal motif family protein	0.1009	0.3975	0.3975
Echinococcus granulosus	regulator of G protein signaling 7	0.005	0.0015	0.0048
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0183	0.0566	1
Brugia malayi	isocitrate dehydrogenase	0.0183	0.0566	0.0566
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0053	0.0027	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0107	0.0251	0.4285
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.0251	0.4149
Schistosoma mansoni	dep domain containing protein	0.005	0.0015	0.0022
Schistosoma mansoni	tar DNA-binding protein	0.067	0.2578	0.3804
Loa Loa (eye worm)	hypothetical protein	0.1687	0.6776	0.6776
Brugia malayi	Isocitrate dehydrogenase	0.0183	0.0566	0.0566
Loa Loa (eye worm)	glutaminase	0.0557	0.211	0.211
Brugia malayi	Calcitonin receptor-like protein seb-1	0.2468	1	1
Schistosoma mansoni	hypothetical protein	0.0781	0.3034	0.4478
Schistosoma mansoni	chromatin regulatory protein sir2	0.0053	0.0027	0.0041
Brugia malayi	TAR-binding protein	0.067	0.2578	0.2578
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0183	0.0566	1
Schistosoma mansoni	tar DNA-binding protein	0.067	0.2578	0.3804
Echinococcus granulosus	regulator of G protein signaling 7	0.005	0.0015	0.0048
Echinococcus multilocularis	segment polarity protein dishevelled	0.005	0.0015	0.0048
Echinococcus multilocularis	regulator of G protein signaling 7	0.005	0.0015	0.0048
Loa Loa (eye worm)	hypothetical protein	0.005	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.005	0.0015	0.0015
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0183	0.0566	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0183	0.0566	0.1864
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0781	0.3034	0.3034
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0183	0.0566	0.0835
Trichomonas vaginalis	glutaminase, putative	0.0557	0.211	1
Brugia malayi	latrophilin 2 splice variant baaae	0.1687	0.6776	0.6776
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0048	0.0007	0.0025
Leishmania major	hypothetical protein, conserved	0.0107	0.0251	0.4149
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.067	0.2578	0.2578

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 49 uM	In vitro for inhibition of [14C]-taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)	ChEMBL.	10698453
IC50 (binding)	= 49 uM	In vitro for inhibition of [14C]-taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)	ChEMBL.	10698453

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 155156